2-[5-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazol-3-yl]-N-methylethanamine

C14H16BrN3O2 — CID 84611467

IUPAC2-[5-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazol-3-yl]-N-methylethanamine
SMILESCNCCc1nn(C)c(-c2ccc3c(c2)OCO3)c1Br
InChIInChI=1S/C14H16BrN3O2/c1-16-6-5-10-13(15)14(18(2)17-10)9-3-4-11-12(7-9)20-8-19-11/h3-4,7,16H,5-6,8H2,1-2H3
InChIKeyAXOHUTAMAOIPOQ-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.34
Rot. Bonds4

About 2-[5-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazol-3-yl]-N-methylethanamine

2-[5-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazol-3-yl]-N-methylethanamine (PubChem CID 84611467) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazol-3-yl]-N-methylethanamine
PubChem CID84611467
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name2-[5-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazol-3-yl]-N-methylethanamine
SMILESCNCCc1nn(C)c(-c2ccc3c(c2)OCO3)c1Br
InChIInChI=1S/C14H16BrN3O2/c1-16-6-5-10-13(15)14(18(2)17-10)9-3-4-11-12(7-9)20-8-19-11/h3-4,7,16H,5-6,8H2,1-2H3
InChIKeyAXOHUTAMAOIPOQ-UHFFFAOYSA-N
XLogP2.34
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazol-3-yl]-N-methylethanamine
CID 84610632
2-[4-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanamine
CID 84611451
3-(1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 43158870
2-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]ethanamine
CID 82478930
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-N-methylethanamine;hydrochloride
CID 120558505
2-[4-(1,3-benzodioxol-5-yl)-5-bromo-1-methylimidazol-2-yl]ethanamine
CID 84605815
1-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]-N-methylmethanamine
CID 84609488
2-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine
CID 84609484
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61280300
4-(1,3-benzodioxol-5-yl)-1-methyl-3-(2-methylbutyl)pyrazol-5-amine
CID 114875014
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 119114186
5-N-(1,3-benzodioxol-5-yl)-1-methyl-3-propylpyrazole-4,5-diamine
CID 66017475

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazol-3-yl]-N-methylethanamine?
The IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazol-3-yl]-N-methylethanamine (CID 84611467) is 2-[5-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazol-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazol-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazol-3-yl]-N-methylethanamine is CNCCc1nn(C)c(-c2ccc3c(c2)OCO3)c1Br.
What is the InChIKey of 2-[5-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazol-3-yl]-N-methylethanamine?
The InChIKey is AXOHUTAMAOIPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-16-6-5-10-13(15)14(18(2)17-10)9-3-4-11-12(7-9)20-8-19-11/h3-4,7,16H,5-6,8H2,1-2H3.
What are the key properties of 2-[5-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazol-3-yl]-N-methylethanamine?
2-[5-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazol-3-yl]-N-methylethanamine has a molecular weight of 338.21 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazol-3-yl]-N-methylethanamine is sourced from PubChem (CID 84611467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).